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100462-54-2 | 4H-1-Benzopyran-4-one, 5,7-dihydroxy-3-(5-hydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-6-(3-methyl-2-buten-1-yl)-
CAS No: 100462-54-2 Catalog No: AG00021I MDL No:
Product Description
Catalog Number:
AG00021I
Chemical Name:
4H-1-Benzopyran-4-one, 5,7-dihydroxy-3-(5-hydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-6-(3-methyl-2-buten-1-yl)-
CAS Number:
100462-54-2
Molecular Formula:
C25H24O6
Molecular Weight:
420.4545
IUPAC Name:
5,7-dihydroxy-3-(5-hydroxy-2,2-dimethylchromen-6-yl)-6-(3-methylbut-2-enyl)chromen-4-one
InChI:
InChI=1S/C25H24O6/c1-13(2)5-6-15-18(26)11-20-21(23(15)28)24(29)17(12-30-20)14-7-8-19-16(22(14)27)9-10-25(3,4)31-19/h5,7-12,26-28H,6H2,1-4H3
InChI Key:
QQUXNFZAFOMGTQ-UHFFFAOYSA-N
SMILES:
CC(=CCc1c(O)cc2c(c1O)c(=O)c(co2)c1ccc2c(c1O)C=CC(O2)(C)C)C
Properties
Complexity:
792
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
420.157g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
420.461g/mol
Monoisotopic Mass:
420.157g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
96.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.5
Literature
| Title | Journal |
|---|---|
| Cytotoxic activity of low molecular weight polyphenols against human oral tumor cell lines. | Anticancer research 20000101 |
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